Two-dimensional forms of robust CO2 reduction photocatalysts

Steven B. Torrisi, Arunima K. Singh, Joseph H. Montoya, Tathagata Biswas, Kristin A. Persson

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

Photoelectrocatalysts that use sunlight to power the CO2 reduction reaction will be crucial for carbon-neutral power and energy-efficient industrial processes. Scalable photoelectrocatalysts must satisfy a stringent set of criteria, such as stability under operating conditions, product selectivity, and efficient light absorption. Two-dimensional materials can offer high specific surface area, tunability, and potential for heterostructuring, providing a fresh landscape of candidate catalysts. From a set of promising bulk CO2 reduction photoelectrocatalysts, we screen for candidate monolayers of these materials, then study their catalytic feasibility and suitability. For stable monolayer candidates, we verify the presence of visible-light band gaps, check that band edges can support CO2 reduction, determine exciton binding energies, and compute surface reactivity. We find visible light absorption for SiAs, ZnTe, and ZnSe monolayers, and that due to a lack of binding, CO selectivity is possible. We thus identify SiAs, ZnTe, and ZnSe monolayers as targets for further investigation, expanding the chemical space for CO2 photoreduction candidates.

Original languageEnglish (US)
Article number24
Journalnpj 2D Materials and Applications
Volume4
Issue number1
DOIs
StatePublished - Dec 1 2020

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanical Engineering
  • Mechanics of Materials
  • Condensed Matter Physics
  • Chemistry(all)

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